265
Views
0
CrossRef citations to date
0
Altmetric
Research Articles

Validation of crystal structure of 2‐acetamidophenyl acetate: an experimental and theoretical study

, , , , , , , & show all
Pages 13233-13245 | Received 31 Mar 2021, Accepted 20 Sep 2021, Published online: 04 Oct 2021

References

  • Aj, H., V, G., Ar, D., & Yp, L. (2001). The evolution of human influenza viruses. Philosophical Transactions of the Royal Society of London. Series B, Biological Sciences, 356(1416), 1861–1870. https://doi.org/10.1098/RSTB.2001.0999
  • Bhachoo, J., & Beuming, T. (2017). Investigating protein–peptide interactions using the Schrödinger computational suite. Modeling Peptide–Protein Interactions, 1561, 235–254.
  • Errington, J. R., Debenedetti, P. G., & Torquato, S. (2003). Quantification of order in the Lennard–Jones system. The Journal of Chemical Physics, 118(5), 2256–2263. https://doi.org/10.1063/1.1532344
  • Hayes, J. R. (2012). Modeling and remodeling writing. Written Communication, 29(3), 369–388. https://doi.org/10.1177/0741088312451260
  • Hsieh, Y.-C., Wu, T.-Z., Liu, D.-P., Shao, P.-L., Chang, L.-Y., Lu, C.-Y., Lee, C.-Y., Huang, F.-Y., & Huang, L.-M. (2006). Influenza pandemics: Past, present and future. Journal of the Formosan Medical Association = Taiwan yi Zhi, 105(1), 1–6.
  • Hübschle, C. B., Sheldrick, G. M., & Dittrich, B. (2011). ShelXle: A Qt graphical user interface for SHELXL. Journal of Applied Crystallography, 44(Pt 6), 1281–1284.
  • Kansız, S., & Dege, N. (2018). Synthesis, crystallographic structure, DFT calculations and Hirshfeld surface analysis of a fumarate bridged Co (II) coordination polymer. Journal of Molecular Structure, 1173, 42–51. https://doi.org/10.1016/j.molstruc.2018.06.071
  • Krieger, E., Darden, T., Nabuurs, S. B., Finkelstein, A., & Vriend, G. (2004). Making optimal use of empirical energy functions: Force‐field parameterization in crystal space. Proteins: Structure, Function, & Bioinformatics, 57(4), 678–683. https://doi.org/10.1002/prot.20251
  • Krieger, E., Nielsen, J. E., Spronk, C. A. E. M., & Vriend, G. (2006). Fast empirical pKa prediction by Ewald summation. Journal of Molecular Graphics & Modelling, 25(4), 481–486.
  • Lu, T., & Chen, F. (2012). Multiwfn: A multifunctional wavefunction analyzer. Journal of Computational Chemistry, 33(5), 580–592. https://doi.org/10.1002/jcc.22885
  • Madura, I. D., Zachara, J., Leszczyńska, K., Kunicki, A. R. (2010). Crystal structure of dicyclopentadienylaluminum complex directed by weak C–H… π interactions. Journal of Molecular Structure, 968(1–3), 93–98. https://doi.org/10.1016/j.molstruc.2010.01.029
  • Maier, J. A., Martinez, C., Kasavajhala, K., Wickstrom, L., Hauser, K. E., & Simmerling, C. (2015). ff14SB: Improving the accuracy of protein side chain and backbone parameters from ff99SB. Journal of Chemical Theory & Computation, 11(8), 3696–3713.
  • Márquez-Domínguez, L., Reyes-Leyva, J., Herrera-Camacho, I., Santos-López, G., & Scior, T. (2020). Five novel non-sialic acid-like scaffolds inhibit in vitro H1N1 and H5N2 neuraminidase activity of Influenza A virus. Molecules, 25(18), 4248. https://doi.org/10.3390/molecules25184248
  • Petrovic, A. G., Chen, Y., Pescitelli, G., Berova, N., & Proni, G. (2010). CD-sensitive Zn-porphyrin tweezer host–guest complexes, part 1: MC/OPLS-2005 computational approach for predicting preferred interporphyrin helicity. Chirality, 22(1), 129–139. https://doi.org/10.1002/chir.20717
  • Schrödinger, L. L. C. (2005). Schrödinger software, version 8.0. Schrödinger LLC.
  • Seeliger, D., & de Groot, B. L. (2010). Ligand docking and binding site analysis with PyMOL and Autodock/Vina. Journal of Computer-Aided Molecular Design, 24(5), 417–422.
  • Seth, S. K., Sarkar, D., Roy, A., & Kar, T. (2011). Insight into supramolecular self-assembly directed by weak interactions in acetophenone derivatives: Crystal structures and Hirshfeld surface analyses. CrystEngComm, 13(22), 6728–6741. https://doi.org/10.1039/c1ce05670k
  • Sheldrick, G. M. (1997). Program for the solution of crystal structures. SHELXL-97.
  • Shi, D., Yang, J., Yang, D., LeCluyse, E. L., Black, C., You, L., Akhlaghi, F., & Yan, B. (2006). Anti-influenza prodrug oseltamivir is activated by carboxylesterase human carboxylesterase 1, and the activation is inhibited by antiplatelet agent clopidogrel. Journal of Pharmacology & Experimental Therapeutics, 319(3), 1477–1484. https://doi.org/10.1124/jpet.106.111807
  • Sj, G., & Jj, S. (2010). Influenza hemagglutinin and neuraminidase membrane glycoproteins. The Journal of Biological Chemistry, 285(37), 28403–28409. https://doi.org/10.1074/JBC.R110.129809
  • Spackman, M. A., & McKinnon, J. J. (2002). Fingerprinting intermolecular interactions in molecular crystals. Crystal Engineering & Communication, 4(66), 378–392. https://doi.org/10.1039/B203191B
  • Tanak, H., Erşahin, F., Ağar, E., Yavuz, M., & Büyükgüngör, O. (2009). 2-[(2, 4-Dimethylphenyl) iminomethyl]-6-methylphenol. Acta Crystallographica Section E Structure Reports Online, 65(9), o2291–o2291. https://doi.org/10.1107/S1600536809033637
  • Wizard, P. P. (2014). Google Scholar there is no corresponding record for this reference. Schrodinger, LLC.
  • Xu, X., Zhu, X., Dwek, R. A., Stevens, J., & Wilson, I. A. (2008). Structural characterization of the 1918 influenza virus H1N1 neuraminidase. Journal of Virology, 82(21), 10493–10501. https://doi.org/10.1128/JVI.00959-08

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.